PubChemLite - Gamma-rubromycin (C26H18O12)

Structural Information

Molecular Formula

SMILES

COC1=CC(=O)C2=C(C1=O)C(=C3C(=C2O)C[C@@]4(O3)CCC5=C(O4)C(=C6C(=C5)C=C(OC6=O)C(=O)OC)O)O

InChI

InChI=1S/C26H18O12/c1-34-13-7-12(27)16-17(19(13)29)21(31)23-11(18(16)28)8-26(38-23)4-3-9-5-10-6-14(24(32)35-2)36-25(33)15(10)20(30)22(9)37-26/h5-7,28,30-31H,3-4,8H2,1-2H3/t26-/m0/s1

InChIKey

CKLKRRFSZZUFKT-SANMLTNESA-N

Compound name

methyl (2S)-4',9',10-trihydroxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	523.08711	212.2
[M+Na]+	545.06905	221.7
[M-H]-	521.07255	220.7
[M+NH4]+	540.11365	219.8
[M+K]+	561.04299	224.0
[M+H-H2O]+	505.07709	204.5
[M+HCOO]-	567.07803	218.6
[M+CH3COO]-	581.09368	220.5
[M+Na-2H]-	543.05450	215.1
[M]+	522.07928	221.3
[M]-	522.08038	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.08711

212.2

[M+Na]+

545.06905

221.7

[M-H]-

521.07255

220.7

[M+NH4]+

540.11365

219.8

[M+K]+

561.04299

224.0

[M+H-H2O]+

505.07709

204.5

[M+HCOO]-

567.07803

218.6

[M+CH3COO]-

581.09368

220.5

[M+Na-2H]-

543.05450

215.1

[M]+

522.07928

221.3

[M]-

522.08038

221.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Gamma-rubromycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe